element(s): ['W'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0614'] model name: EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.0614, 0, 0], [0, 4.0614, 0], [0, 0, 4.0614]] ========================================= Step Time Energy fmax BFGS: 0 15:20:49 -34.388405 0.566693 BFGS: 1 15:20:49 -34.400599 0.436121 BFGS: 2 15:20:49 -34.416493 0.059561 BFGS: 3 15:20:49 -34.416759 0.004863 BFGS: 4 15:20:49 -34.416760 0.000046 BFGS: 5 15:20:49 -34.416760 0.000000 BFGS: 6 15:20:49 -34.416760 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7512884908475506e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 7.4694351e-37 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00]] cellpar = Cell([[4.02877258647387, -5.138323396119664e-34, 1.1829174697481156e-32], [5.138362414568405e-34, 4.02877258647387, -3.649741449676657e-20], [2.746289883282427e-34, -3.6497414496754845e-20, 4.02877258647387]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.75128849e-14 1.75128849e-14 1.75128849e-14 -3.88865610e-30 -5.93287206e-36 1.31736339e-51] energy per atom = -8.60419011912446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0